[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methanol

• ChemBase ID: 92229
• Molecular Formular: C10H8ClNOS
• Molecular Mass: 225.69462
• Monoisotopic Mass: 225.00151256
• SMILES: n1c(c2cc(ccc2)Cl)scc1CO
• Canonical SMILES: OCc1csc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C10H8ClNOS/c11-8-3-1-2-7(4-8)10-12-9(5-13)6-14-10/h1-4,6,13H,5H2
• InChIKey: YTNKAEKSQBOUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-chlorophenyl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(3-chlorophenyl)-1,3-thiazol-4-yl]methanol
• Synonyms: [2-(3-chlorophenyl)-1,3-thiazol-4-yl]methanol; [2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol 97%

Database IDs

• CAS Number: 121202-20-8
• MDL Number: MFCD06738383
• PubChem SID: 162078927
• PubChem CID: 14330272

CALCULATED PROPERTIES

• Acid pKa: 13.911005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.574919
• LogD (pH = 7.4): 2.5749748
• Log P: 2.5749757
• Molar Refractivity: 67.4665 cm^3
• Polarizability: 22.713383 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%; 98%